3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium

C31H25F5IrN9OSi-5 — CID 155645253

IUPAC3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(Oc2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.[Ir]
InChIInChI=1S/C16H11F5N4OSi.C15H14N5.Ir/c1-27(2,14-8-10(24-25-14)16(19,20)21)13-5-3-4-12(23-13)26-9-6-7-11(17)22-15(9)18;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-5,7-8H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyRXHULEJUIQPJPN-UHFFFAOYSA-N
MW854.90 g/mol
LogP4.58
Rot. Bonds6

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium (PubChem CID 155645253) has the molecular formula C31H25F5IrN9OSi-5 and a molecular weight of 854.90 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium.

Molecular Properties

Compound Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium
PubChem CID155645253
Molecular FormulaC31H25F5IrN9OSi-5
Molecular Weight854.90 g/mol
Exact Mass855.15
IUPAC Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(Oc2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.[Ir]
InChIInChI=1S/C16H11F5N4OSi.C15H14N5.Ir/c1-27(2,14-8-10(24-25-14)16(19,20)21)13-5-3-4-12(23-13)26-9-6-7-11(17)22-15(9)18;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-5,7-8H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyRXHULEJUIQPJPN-UHFFFAOYSA-N
XLogP4.58
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
CID 155645240
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645242
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645244
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium
CID 155645261
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645277

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium?
The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium (CID 155645253) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium.
What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium?
The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(Oc2[c-]cc(F)nc2F)n1)c1cc(C(F)(F)F)n[n-]1.[Ir].
What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium?
The InChIKey is RXHULEJUIQPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4OSi.C15H14N5.Ir/c1-27(2,14-8-10(24-25-14)16(19,20)21)13-5-3-4-12(23-13)26-9-6-7-11(17)22-15(9)18;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-5,7-8H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium?
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium has a molecular weight of 854.90 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium is sourced from PubChem (CID 155645253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).